Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Acetic acid

Formula: CH3C(O)OH (g)

CAS RN: 64-19-7

ATcT ID: 64-19-7*0

SMILES: CC(=O)O

InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N

Hills Formula: C2H4O2

2D Image:

Aliases: CH3C(O)OH; Acetic acid; Ethanoic acid; Ethylic acid; Glacial acetic acid; Methanecarboxylic acid; Vinegar acid; H3CC(O)OH; HOCOCH3; CH3COOH; HO(C=O)CH3; CH3(C=O)OH; UN 2789; UN 2790

Relative Molecular Mass: 60.0520 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-418.51	-432.67	± 0.36	kJ/mol

3D Image of CH3C(O)OH (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3C(O)OH (g)

The 20 contributors listed below account only for 60.2% of the provenance of Δ_fH° of CH3C(O)OH (g).
A total of 109 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
10.8	5008.4	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 50.3 ± 1.0 kJ/mol	Verevkin 2000, note unc
9.3	5004.2	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.008 eV	Shuman 2010
7.4	4998.11	CH3C(O)OH (g, syn) → 2 C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 764.37 ± 0.30 kcal/mol	Karton 2011, Karton 2017
4.8	5008.3	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 51.6 ± 1.5 kJ/mol	Konicek 1970
4.7	4998.12	CH3C(O)OH (g, syn) → 2 C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 3198.89 ± 1.57 kJ/mol	Feller 2018a
3.4	4999.9	CH3C(O)OH (g, anti) → 2 C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 3178.17 ± 1.63 kJ/mol	Feller 2018a
2.9	5102.1	CH3C(O)OCH3 (l) + 7/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -380.53 ± 0.16 kcal/mol	Hall 1971
2.1	4998.10	CH3C(O)OH (g, syn) → 2 C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 764.28 ± 0.56 kcal/mol	Karton 2011
2.0	7270.1	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.532 ± 0.006 eV	Bodi 2015
1.6	5121.7	HC(O)OCH3 (g, syn) → CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -72.25 ± 2.00 kJ/mol	Klippenstein 2017
1.6	5008.1	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 51.60 ± 2.6 kJ/mol	Majer 1985
1.4	5004.1	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Traeger 1982, AE corr, est unc
1.3	4998.13	CH3C(O)OH (g, syn) → 2 C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 3198.6 ± 3.0 kJ/mol	Klopper 2010a
1.2	5069.6	CH2C(OH)2 (g, syn-anti Cs) → CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -110.20 ± 2.00 kJ/mol	Klippenstein 2017
1.0	5121.6	HC(O)OCH3 (g, syn) → CH3C(O)OH (g, syn)	Δ_rH°(0 K) = -71.9 ± 2.5 kJ/mol	Klopper 2010a, est unc
0.8	9036.5	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = -0.15 ± 0.85 kcal/mol	Ruscic W1RO
0.8	5254.2	CH3CH2C(O)OH (cr,l) → CH3CH2C(O)OH (g)	Δ_rH°(298.15 K) = 54.88 ± 1. kJ/mol	Chickos 1995, est unc
0.7	9036.2	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = -0.12 ± 0.90 kcal/mol	Ruscic G4
0.7	5007.5	CH3C(O)OH (g, syn) + CH2O (g) → HC(O)OH (g, syn) + CH3CHO (g)	Δ_rH°(0 K) = -0.67 ± 0.85 kcal/mol	Ruscic W1RO
0.7	9036.1	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.32 ± 0.90 (×1.022) kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3C(O)OH (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
100.0	Acetic acid	CH3C(O)OH (g, syn)	-418.51	-432.67	± 0.36	kJ/mol	60.0520 ± 0.0017	64-19-7*1
60.8	Acetic acid	CH3C(O)OH (g, anti)	-397.70	-412.11	± 0.51	kJ/mol	60.0520 ± 0.0017	64-19-7*2
43.9	Acetate	[CH3C(O)O]- (g)	-495.98	-505.11	± 0.80	kJ/mol	59.0446 ± 0.0017	71-50-1*0
43.8	Acetoxy	CH3C(O)O (g)	-182.13	-190.84	± 0.80	kJ/mol	59.0440 ± 0.0017	13799-69-4*0
43.8	Acetoxy	CH3C(O)O (g, 2A")	-182.13	-190.95	± 0.80	kJ/mol	59.0440 ± 0.0017	13799-69-4*1
27.4	Acetylium	[CH3CO]+ (g)	666.67	659.39	± 0.42	kJ/mol	43.0441 ± 0.0016	15762-07-9*0
27.3	Carboxymethyl	CH2C(O)OH (g, syn)	-226.6	-236.4	± 1.1	kJ/mol	59.0440 ± 0.0017	2887-46-9*1
27.3	Carboxymethyl	CH2C(O)OH (g)	-226.6	-236.4	± 1.1	kJ/mol	59.0440 ± 0.0017	2887-46-9*0
22.4	Methyl acetate	CH3C(O)OCH3 (g, syn)	-394.15	-413.02	± 0.56	kJ/mol	74.0785 ± 0.0025	79-20-9*1
22.4	Methyl acetate	CH3C(O)OCH3 (g)	-394.15	-413.02	± 0.56	kJ/mol	74.0785 ± 0.0025	79-20-9*0

Most Influential reactions involving CH3C(O)OH (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
1.000	5001.1	CH3C(O)OH (g) → CH3C(O)OH (g, syn)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic G3B3
0.363	5004.2	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.008 eV	Shuman 2010
0.137	5008.4	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 50.3 ± 1.0 kJ/mol	Verevkin 2000, note unc
0.061	5008.3	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 51.6 ± 1.5 kJ/mol	Konicek 1970
0.058	5004.1	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Traeger 1982, AE corr, est unc
0.035	5805.1	NH2CN (g) + [CH3C(O)O]- (g) → [HNCN]- (g) + CH3C(O)OH (g)	Δ_rG°(298.15 K) = 1.1 ± 1.0 (×1.189) kcal/mol	Cacace 1993, est unc
0.020	5008.1	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 51.60 ± 2.6 kJ/mol	Majer 1985
0.017	9036.5	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = -0.15 ± 0.85 kcal/mol	Ruscic W1RO
0.015	9036.2	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = -0.12 ± 0.90 kcal/mol	Ruscic G4
0.014	9036.1	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.32 ± 0.90 (×1.022) kcal/mol	Ruscic G3X
0.012	9036.3	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.38 ± 1.00 kcal/mol	Ruscic CBS-n
0.010	9036.4	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.48 ± 0.90 (×1.189) kcal/mol	Ruscic CBS-n
0.008	5008.2	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 52.3 ± 4 kJ/mol	NBS Tables 1989
0.005	5202.1	[CH3C(O)O]- (g) + C6H5OH (g) → CH3C(O)OH (g) + [C6H5O]- (g)	Δ_rH°(0 K) = 0.011 ± 0.120 eV	Angel 2006
0.002	5204.1	[CH3C(O)O]- (g) + HCN (g) → CH3C(O)OH (g) + [CN]- (g)	Δ_rH°(0 K) = 0.172 ± 0.150 eV	Angel 2006

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
7		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [6] and Ruscic and Bross[7]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.